4X21
The MAP kinase JNK3 as target for halogen bonding
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 155.940, 109.840, 43.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.984 - 1.950 |
R-factor | 0.201 |
Rwork | 0.200 |
R-free | 0.22350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p33 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.241 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.152 | 1.226 |
Number of reflections | 56051 | |
<I/σ(I)> | 14.35 | 2.42 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.2 | 13.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292.15 | HEPES, sodium chloride, magnesium chloride, beta-mercaptoethanol ethylene glycole, zwittergent 3-14, AMP-PCP Bis-Tris, sodium chloride, PEG 3350, glycerole |